2163223 -OEChem-04182419013D 48 51 0 0 0 0 0 0 0999 V2000 -0.1590 4.1031 -1.3322 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 -1.1012 2.2063 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 -3.9929 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 0.5529 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 1.1056 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 4.0516 -0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 0.3693 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 -1.4193 0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 2.4388 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 -0.0124 0.6563 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 -2.2085 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 -2.2160 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -3.1872 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2039 -3.1846 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -0.1308 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 0.6453 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 1.7805 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 1.8871 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 2.7663 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 2.9078 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 2.0292 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 1.7657 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 3.5269 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 0.6330 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -1.1126 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 -1.6265 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 -1.6530 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 -2.7120 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 -2.7384 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 -3.2678 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -1.5797 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -2.7580 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -2.7699 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9837 -1.5902 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 -2.6612 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 -3.8550 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 -3.8509 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9530 -2.6536 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 0.3676 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 2.7476 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 3.4530 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 1.3519 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 2.4782 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0352 0.3333 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 -1.3017 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0838 -3.1243 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -3.1723 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -4.1129 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 2163223 > 1 > 1 47 54 31 15 5 41 34 40 4 55 25 24 23 20 51 43 32 22 39 19 45 49 56 44 27 17 42 14 7 52 36 2 18 26 12 9 37 8 48 46 50 13 38 10 35 21 33 3 30 16 53 29 11 6 28 > 38 1 -0.24 10 -0.55 11 0.37 12 0.37 13 0.28 14 0.28 15 0.22 16 -0.15 17 0.09 18 -0.15 19 -0.11 2 -0.19 20 0.12 21 0.62 22 0.36 23 0.77 24 0.57 25 0.12 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 39 0.15 4 -0.28 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.82 9 -0.42 > 7.6 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 5 1 9 20 21 23 rings 5 4 15 16 17 18 rings 6 25 26 27 28 29 30 rings 6 3 8 11 12 13 14 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0021021700000001 > 66.7699 > 50.748 > 10042902 136 18409732837624380812 10622 236 18269833293521011199 10928967 22 18262524692953112618 11069576 57 17976537540108942477 11135609 99 17758672253693459626 11455722 242 18409172104876898486 11607047 403 17981875651977150864 117089 54 18410302431645159755 12107183 9 18341347617325282817 12422481 6 17703511004255384094 13561361 72 18271243803572844382 13690498 29 17895763889463894765 14114206 34 17023182682758166481 14251751 18 18340769256469657146 14429380 30 18335421287478054922 14950920 106 17346600781093787689 15163728 17 10087638204203458772 15320291 9 17907855459221438095 15510800 12 18342451521981688519 15684393 108 17386872563314708890 15728490 83 18410577249797030171 15803439 3 16451825038770954844 16728300 4 18056764450361305631 17138139 8 17822293432027474682 17492 89 18338237175849052337 18608769 82 18269276747686055798 19303781 99 18113338609127587194 19304671 126 11963657894403958819 19319366 153 17477483570168515341 20775438 99 17899980722609117266 20775530 9 18270682090332029693 21307412 95 18265045852242276781 21585480 29 17773575287065870182 2748736 6 9583519776431403202 32027 91 18412257342297669933 3383291 50 18194681459067553681 393628 179 10738155536089311494 4280585 95 18335692811052009113 437795 96 18055636109857997703 44062 13 18336828598274364365 4435113 14 17558003753202824630 56633871 153 18340496590755622689 6058803 2 18195550257889825753 7970288 3 18409448051011931946 9849439 229 10087645888152736389 > 569.67 16.59 6.24 1.45 8.57 1.01 0.15 -24.93 2.61 -2.73 -2.64 0.41 -0.25 -0.91 > 1224.858 > 316.3 > 2 5 10 $$$$